LO-mode phonon of KCl and NaCl at 300 K by inelastic x-ray scattering measurements and first principles calculations

Atsushi Togo; Hiroyuki Hayashi; Terumasa Tadano; Satoshi Tsutsui; Isao Tanaka

doi:10.1088/1361-648X/ac7b01

論文 LO-mode phonon of KCl and NaCl at 300 K by inelastic x-ray scattering measurements and first principles calculations

Atsushi Togo (Research and Services Division of Materials Data and Integrated System, National Institute for Materials Science) ; Hiroyuki Hayashi (Kyoto University) ; Terumasa Tadano (Research Center for Magnetic and Spintronic Materials, National Institute for Materials Science) ; Satoshi Tsutsui (Japan Synchrotron Radiation Research Institute) ; Isao Tanaka (Kyoto University)

Togo_2022_J._Phys.__Condens._Matter_34_365401.pdf

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Atsushi Togo, Hiroyuki Hayashi, Terumasa Tadano, Satoshi Tsutsui, Isao Tanaka. LO-mode phonon of KCl and NaCl at 300 K by inelastic x-ray scattering measurements and first principles calculations. JOURNAL OF PHYSICS-CONDENSED MATTER. 2022, 34 (36), 365401-365401. https://doi.org/10.1088/1361-648X/ac7b01

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Longitudinal-optical (LO) mode phonon branches of KCl and NaCl were measured using inelastic x-ray scattering (IXS) at 300 K and calculated by the first-principles phonon calculation with the stochastic self-consistent harmonic approximation. Spectral shapes of the IXS measurements and calculated spectral functions agreed well. We analyzed the calculated spectral functions that provide higher resolutions of the spectra than the IXS measurements. Due to strong anharmonicity, the spectral functions of these phonon branches have several peaks and the LO modes along Γ–L paths are disconnected.

権利情報:

Creative Commons BY Attribution 4.0 International

Creative Commons BY Attribution 4.0 International

キーワード: Phonon calculation, IXS measurment

刊行年月日: 2022-09-07

出版者: Institute of Physics Publishing

掲載誌:

JOURNAL OF PHYSICS-CONDENSED MATTER (ISSN: 09538984) vol. 34 issue. 36 p. 365401-365401

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原稿種別: 出版者版 (Version of record)

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公開URL: https://doi.org/10.1088/1361-648X/ac7b01

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更新時刻: 2024-01-05 22:12:13 +0900

MDRでの公開時刻: 2023-02-01 11:38:48 +0900

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